54190586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 21 22 22 23 23 23 24 25 25 26 27 27 27 29 30 30 30 31 31 31 32 32 32 33 33 33 10 14 14 24 20 28 19 21 30 24 28 29 12 13 19 15 18 28 54 55 13 14 34 15 35 16 36 37 17 20 38 18 21 22 23 39 40 25 26 41 42 43 44 27 26 45 29 46 47 48 49 31 50 51 32 52 53 33 56 57 58 59 60 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 9 13 14 34 3 1 13 9 12 15 35 3 1 14 1 2 12 16 3 1 16 14 17 20 38 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 5.1991 5.418 7.8919 3.4359 9.0994 6.384 7.1056 10.6549 3.5568 5.9357 8.8352 4.4558 3.6268 5.6769 3.9024 6.9485 7.7257 7.3673 2.9976 7.0009 8.7519 8.0103 2 5.6769 9.4136 9.0403 4.9698 7.9442 9.6666 10.0852 10.4328 11.4186 11.7661 4.7721 3.0162 3.8974 3.2881 7.5149 6.3855 6.8196 7.7814 2.0432 1.3815 1.9568 10.0256 4.5314 4.5314 5.4082 9.4422 10.6952 10.0816 9.8228 10.4364 8.8677 9.3552 12.0285 11.4149 11.1848 11.9816 12.3475 2.7129 -0.2016 -1.4829 -2.2679 -0.5174 -1.8746 -3.0262 2.8241 -0.5401 1.7303 -2.9355 -0.1013 0.4579 0.7644 1.4192 -0.0303 0.5991 1.5326 -1.3691 -1.0289 0.4203 2.3521 -1.2994 -1.1675 1.2247 2.1971 -1.8746 -2.4815 2.9767 -0.6852 -1.6229 -1.7908 -2.7284 -0.6345 0.5656 2.0391 1.503 -0.2824 -0.9533 -1.6218 2.9284 -0.6809 -1.2561 -1.9179 1.1253 -1.4362 -2.313 -2.313 3.5547 -0.574 -0.0653 -1.7342 -2.2429 -3.5547 -2.5978 -1.6795 -1.1708 -2.9439 -3.3098 -2.5129 3 3 3 3 8 8 8 8 8 8 12 13 14 16 17 17 18 21 22 25 9 15 2 20 18 21 22 25 26 26 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 809 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE8350040088022DD2D8008208002522002088010E6CC91E6632C4F59B9F3928E7C619DCE987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-6-butoxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [11-acetyl-6-butoxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-6-butoxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-9-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-6-butoxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [8-(aminocarbonyloxymethyl)-6-butoxy-11-ethanoyl-4-methanoyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [11-acetyl-6-butoxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N3O8/c1-4-5-6-30-18-8-14(10-26)7-16-19(18)15(11-31-21(23)29)22(32-13(3)28)20-17(9-24(16)33-22)25(20)12(2)27/h7-8,10,15,17,20H,4-6,9,11H2,1-3H3,(H2,23,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PIFOHOAKUABTND-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.17981483 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)OC(=O)C)COC(=O)N)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)OC(=O)C)COC(=O)N)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.17981483 33 4 0 4 0 0 0 0 1 -1